[2-(4-ethylbenzoyl)oxy-2-phenylethyl] 4-ethylbenzoate

C26H26O4 — CID 19742385

IUPAC[2-(4-ethylbenzoyl)oxy-2-phenylethyl] 4-ethylbenzoate
SMILESCCc1ccc(C(=O)OCC(OC(=O)c2ccc(CC)cc2)c2ccccc2)cc1
InChIInChI=1S/C26H26O4/c1-3-19-10-14-22(15-11-19)25(27)29-18-24(21-8-6-5-7-9-21)30-26(28)23-16-12-20(4-2)13-17-23/h5-17,24H,3-4,18H2,1-2H3
InChIKeyTXJKFBFAFIPRMS-UHFFFAOYSA-N
MW402.49 g/mol
LogP5.57
Rot. Bonds8

About [2-(4-ethylbenzoyl)oxy-2-phenylethyl] 4-ethylbenzoate

[2-(4-ethylbenzoyl)oxy-2-phenylethyl] 4-ethylbenzoate (PubChem CID 19742385) has the molecular formula C26H26O4 and a molecular weight of 402.49 g/mol. Its IUPAC name is [2-(4-ethylbenzoyl)oxy-2-phenylethyl] 4-ethylbenzoate.

Molecular Properties

Compound Name[2-(4-ethylbenzoyl)oxy-2-phenylethyl] 4-ethylbenzoate
PubChem CID19742385
Molecular FormulaC26H26O4
Molecular Weight402.49 g/mol
Exact Mass402.18
IUPAC Name[2-(4-ethylbenzoyl)oxy-2-phenylethyl] 4-ethylbenzoate
SMILESCCc1ccc(C(=O)OCC(OC(=O)c2ccc(CC)cc2)c2ccccc2)cc1
InChIInChI=1S/C26H26O4/c1-3-19-10-14-22(15-11-19)25(27)29-18-24(21-8-6-5-7-9-21)30-26(28)23-16-12-20(4-2)13-17-23/h5-17,24H,3-4,18H2,1-2H3
InChIKeyTXJKFBFAFIPRMS-UHFFFAOYSA-N
XLogP5.57
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.49
LogP ≤ 55.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[2-(4-pentylbenzoyl)oxy-2-phenylethyl] 4-pentylbenzoate
CID 19742466
[2-phenyl-2-[4-(propan-2-yloxymethyl)benzoyl]oxyethyl] 4-(propan-2-yloxymethyl)benzoate
CID 57289114
[(2S)-2-[4-(2-methylpropoxy)benzoyl]oxy-2-phenylethyl] 4-(2-methylpropoxy)benzoate
CID 22838168
[2-(4-octoxybenzoyl)oxy-2-phenylethyl] 4-octoxybenzoate
CID 19742341
[2-(4-decoxybenzoyl)oxy-2-phenylethyl] 4-decoxybenzoate
CID 19742408
[4-[2-[4-(4-pentoxybenzoyl)oxybenzoyl]oxy-2-phenylethoxy]carbonylphenyl] 4-pentoxybenzoate
CID 19742439
[4-[2-[4-(4-decoxybenzoyl)oxybenzoyl]oxy-2-phenylethoxy]carbonylphenyl] 4-decoxybenzoate
CID 19742372
[2-(4-methoxybenzoyl)oxy-1-phenylethyl] 4-nitrobenzoate
CID 10717064
[4-[2-[4-(4-cyanobenzoyl)oxybenzoyl]oxy-2-phenylethoxy]carbonylphenyl] 4-cyanobenzoate
CID 19742368
[(2R)-2-[4-[3-(4-heptylcyclohexyl)propoxy]benzoyl]oxy-2-phenylethyl] 4-[3-(4-heptylcyclohexyl)propoxy]benzoate
CID 54032059
[(2S)-2-[4-(4-pentylcyclohexyl)benzoyl]oxy-2-phenylethyl] 4-(4-methylcyclohexyl)benzoate
CID 157493250
[(1R)-1-phenylpropyl] 4-(4-pentylphenyl)benzoate
CID 70857426

Frequently Asked Questions

What is the IUPAC name of [2-(4-ethylbenzoyl)oxy-2-phenylethyl] 4-ethylbenzoate?
The IUPAC name of [2-(4-ethylbenzoyl)oxy-2-phenylethyl] 4-ethylbenzoate (CID 19742385) is [2-(4-ethylbenzoyl)oxy-2-phenylethyl] 4-ethylbenzoate.
What is the SMILES notation for [2-(4-ethylbenzoyl)oxy-2-phenylethyl] 4-ethylbenzoate?
The canonical SMILES for [2-(4-ethylbenzoyl)oxy-2-phenylethyl] 4-ethylbenzoate is CCc1ccc(C(=O)OCC(OC(=O)c2ccc(CC)cc2)c2ccccc2)cc1.
What is the InChIKey of [2-(4-ethylbenzoyl)oxy-2-phenylethyl] 4-ethylbenzoate?
The InChIKey is TXJKFBFAFIPRMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26O4/c1-3-19-10-14-22(15-11-19)25(27)29-18-24(21-8-6-5-7-9-21)30-26(28)23-16-12-20(4-2)13-17-23/h5-17,24H,3-4,18H2,1-2H3.
What are the key properties of [2-(4-ethylbenzoyl)oxy-2-phenylethyl] 4-ethylbenzoate?
[2-(4-ethylbenzoyl)oxy-2-phenylethyl] 4-ethylbenzoate has a molecular weight of 402.49 g/mol, XLogP of 5.57, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-ethylbenzoyl)oxy-2-phenylethyl] 4-ethylbenzoate is sourced from PubChem (CID 19742385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).